(3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 648035
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cnc(nc1)COC)C(=O)O
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-13-5-3-4-6-15(13)16-10-22(11-17(16)19(23)24)9-14-7-20-18(12-25-2)21-8-14/h3-8,16-17H,9-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: AZNFQUAQSUXKCZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0204928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85078543
• LogD (pH = 7.4): -0.8583374
• Log P: -0.8502381
• 摩尔折射率: 95.5775 cm^3
• 极化性: 36.62785 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.69
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6